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| SMILES: | O1C2OCC1C1C3C(C=4C(=C1C2=O)C1OC(C=4)CO1)C1OC(OC1)C3=O |
| InChI: | InChI=1/C18H16O8/c19-14-12-9(7-3-22-17(14)25-7)6-1-5-2-21-16(24-5)10(6)13-11(12)8-4-23-18(26-8)15(13)20/h1,5,7-9,11-12,16-18H,2-4H2/t5-,7+,8+,9+,11+,12+,16+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=176.407 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.318 g/mol | logS: -2.103 | SlogP: -0.5249 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.183633 | Sterimol/B1: 2.43307 | Sterimol/B2: 4.41158 | Sterimol/B3: 4.6844 | |||
| Sterimol/B4: 7.09874 | Sterimol/L: 11.6237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.626 | Positive charged surface: 328.67 | Negative charged surface: 147.956 | Volume: 287.5 | |||
| Hydrophobic surface: 271.899 | Hydrophilic surface: 204.727 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.